Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo
Project description
aiida-yambo-wannier90
Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo
Features
- Wannier interpolation of GW band structure
Repository contents
examples/
: An example of how to submit workflows using this plugin
Installation
pip install aiida-yambo-wannier90
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.workflows # should now show the workflows in the plugins
Usage
Here goes a complete example of how to submit a test calculation using this plugin.
A quick demo of how to submit a calculation:
verdi daemon start # make sure the daemon is running
cd examples
./example_01.py # run test calculation
verdi process list -a # check record of calculation
Development
git clone https://github.com/aiidaplugins/aiida-yambo-wannier90 .
cd aiida-yambo-wannier90
pip install --upgrade pip
pip install -e .[pre-commit,testing] # install extra dependencies
pre-commit install # install pre-commit hooks
pytest -v # discover and run all tests
License
MIT
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Close
Hashes for aiida-yambo-wannier90-0.1.0b0.tar.gz
Algorithm | Hash digest | |
---|---|---|
SHA256 | 16b2232d1dfdfcbb1157b0b92d4440402ece9fb1994fb86218745cd916f3beb5 |
|
MD5 | 999421b20bfcc8153f51b59f2d777ec8 |
|
BLAKE2b-256 | 321f5e569c2e57f7ef8a7e8abbd2b421c71b10bda3c8acd0d4211db7d886e772 |
Close
Hashes for aiida_yambo_wannier90-0.1.0b0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | fe70cc1fd64f4dd470ba66fa47d9baaec9f66a855429c216cd26d5138326ba60 |
|
MD5 | c0a01885552767b27d6f4c20dc54a518 |
|
BLAKE2b-256 | aa9edfe35de3c6d80708d78e6e33919b97421a3ed16f60a21c19fcd8f914ce64 |